Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study

Abstract The nature and local environment of Au single atoms supported stabilized on four different oxides is studied by means DFT + U calculations using CO as probe molecule its stretching frequency, ? e , a fingerprint the site where atom bound. Four are considered, anatase TiO 2 tetragonal ZrO cubic CeO perovskite LaFeO 3 . In this latter case recently reported experimental study has detected mode for adsorbed 1 /LaFeO 2215 cm ?1 with large blue shift, ??(CO) = 72 respect to free CO. order identify adsorption that can give rise blue-shift we have considered five cases: (a) replacing lattice cation, (Au) subM ; (b) O anion, subO (c) surface, ads (d) bound an extra (AuO) or (e) two (AuO ) It turns out correct reproduction ?? positively charged gold, ?+ challenging DFT. Therefore, performed comparative -CO molecular compounds which (CO) known experimentally various kinds functionals accurate CCSD CCSD(T) quantum chemistry methods. Also based comparison propose tentative assignment observed frequency catalyst. Graphic